[(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate

C22H40O2 — CID 11588070

IUPAC[(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)CC[C@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C22H40O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h14,17,19,21H,7-13,15-16H2,1-6H3/b18-14+/t17?,19-,21-/m0/s1
InChIKeyUMBAAYHFKZFIKK-RDFGKNDZSA-N
MW336.56 g/mol
LogP6.54
Rot. Bonds9

About [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate

[(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate (PubChem CID 11588070) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate
PubChem CID11588070
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name[(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)CC[C@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C22H40O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h14,17,19,21H,7-13,15-16H2,1-6H3/b18-14+/t17?,19-,21-/m0/s1
InChIKeyUMBAAYHFKZFIKK-RDFGKNDZSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate?
The IUPAC name of [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate (CID 11588070) is [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate.
What is the SMILES notation for [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate?
The canonical SMILES for [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate is CC(=O)OC/C=C(\C)CCCC(C)CC[C@H]1[C@@H](C)CCCC1(C)C.
What is the InChIKey of [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate?
The InChIKey is UMBAAYHFKZFIKK-RDFGKNDZSA-N. The full InChI is InChI=1S/C22H40O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h14,17,19,21H,7-13,15-16H2,1-6H3/b18-14+/t17?,19-,21-/m0/s1.
What are the key properties of [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate?
[(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate has a molecular weight of 336.56 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-enyl] acetate is sourced from PubChem (CID 11588070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).